Liquid Simulation Failure

From: Roy Fernando (
Date: Fri Jan 24 2014 - 18:54:44 CST

Dear NAMD Community.

Currently I am trying to simulate a solution of Polyethylene Glycol (PEG).

First, I used Topotools to replicate the PEG (a small PEG) to fill a box
with the required volume fraction and then solved the remaining space with

Next, I started to equilibrate the system.

At the end of the minimization phase, when I reinitialize the temperature I
notice the rattle algorithm fails (for a large number of atoms) and the
simulation crashes.

"ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 19735

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